3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid

C13H9F2NO4S — CID 63190334

IUPAC3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cccc(F)c2)c(F)c1
InChIInChI=1S/C13H9F2NO4S/c14-9-2-1-3-10(7-9)21(19,20)16-12-5-4-8(13(17)18)6-11(12)15/h1-7,16H,(H,17,18)
InChIKeyZVXQQSOTANGLCK-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.46
Rot. Bonds4

About 3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid

3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid (PubChem CID 63190334) has the molecular formula C13H9F2NO4S and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid
PubChem CID63190334
Molecular FormulaC13H9F2NO4S
Molecular Weight313.28 g/mol
Exact Mass313.02
IUPAC Name3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cccc(F)c2)c(F)c1
InChIInChI=1S/C13H9F2NO4S/c14-9-2-1-3-10(7-9)21(19,20)16-12-5-4-8(13(17)18)6-11(12)15/h1-7,16H,(H,17,18)
InChIKeyZVXQQSOTANGLCK-UHFFFAOYSA-N
XLogP2.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 46291786
3-[(3-fluorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292372
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 92866738
N-(2,5-difluorophenyl)-3-fluorobenzenesulfonamide
CID 8500597
4-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoic acid
CID 8501109
3-[(3-fluorophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 16778029
4-[(4-fluorophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 60827855
3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888085
3-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 3391096

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid (CID 63190334) is 3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2cccc(F)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid?
The InChIKey is ZVXQQSOTANGLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO4S/c14-9-2-1-3-10(7-9)21(19,20)16-12-5-4-8(13(17)18)6-11(12)15/h1-7,16H,(H,17,18).
What are the key properties of 3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid?
3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid has a molecular weight of 313.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 63190334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).